کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1407042 | 1501871 | 2009 | 7 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Experimental and calculated structural parameters of 5-trihalomethyl-4,5-dihydro-1H-pyrazole derivatives, novel analgesic agents
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی آلی
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چکیده انگلیسی
The crystal structures of four novel analgesic agents, methyl 5-hydroxy-3- or 4-methyl-5-trichloro[trifluoro]methyl-4,5-dihydro-1H-pyrazole-1-carboxylate, have been determined by X-ray diffractometry. The data demonstrated that the molecular packing was stabilized mainly by OHâ¯O hydrogen bonds of the 5-hydroxy and 1-carboxymethyl groups. The 4,5-dihydro-1H-pyrazole rings were obtained as almost planar structures showing RMS deviation at a range of 0.0052-0.0805 Ã
. Additionally, computational investigation using semi-empirical AM1 and PM3 methods were performed to find a correlation between experimental and calculated geometrical parameters. The data obtained suggest that the structural data furnished by the AM1 method is in better agreement with those experimentally determined for the above compounds.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure - Volume 917, Issues 2â3, 15 January 2009, Pages 176-182
Journal: Journal of Molecular Structure - Volume 917, Issues 2â3, 15 January 2009, Pages 176-182
نویسندگان
Pablo Machado, Patrick T. Campos, Glauber R. Lima, Fernanda A. Rosa, Alex F.C. Flores, Helio G. Bonacorso, Nilo Zanatta, Marcos A.P. Martins,